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Dy2Er4Th

Alexandria ALEX

Alex-ID: agm014400732 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy2Er4Th
Alex-ID
agm014400732
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.46
ų
Cell a
19.7468
Å
Cell b
19.7468
Å
Cell c
19.7468
Å
α angle
10.41
°
β angle
10.41
°
γ angle
10.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er4Th
Dy
2.00 · 28.6%
Er
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-34.8175
eV
Raw total energy
-34.8175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
12.1868
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Dy5Er4 DyEr5 Er2Th

Computed at

2024-12-06 12:27:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014400732).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm014400732
data_agm014400732
_cell_length_a     19.74678
_cell_length_b     19.74678
_cell_length_c     19.74678
_cell_angle_alpha  10.41336
_cell_angle_beta   10.41336
_cell_angle_gamma  10.41336
_cell_volume       218.45510
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.40454 0.40454 0.40454 1.00000
  Dy2 Dy 0.59546 0.59546 0.59546 1.00000
  Er1 Er 0.31001 0.31001 0.31001 1.00000
  Er2 Er 0.11994 0.11994 0.11994 1.00000
  Er3 Er 0.68999 0.68999 0.68999 1.00000
  Er4 Er 0.88006 0.88006 0.88006 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
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